Information card for entry 4504255

Structure parameters

• Common name: DMSO solvate of N-(4-nitropheny)-N'-(4-carboxamidophenyl)-urea
• Chemical name: DMSO solvate of N-(4-nitropheny)-N'-(4-carboxamidophenyl)-urea
• Formula: C16 H18 N4 O5 S
• Calculated formula: C16 H18 N4 O5 S
• SMILES: S(=O)(C)C.O=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(cc1)C(=O)N
• Title of publication: Crystal Structures ofN-Aryl-N'-4-Nitrophenyl Ureas: Molecular Conformation and Weak Interactions Direct the Strong Hydrogen Bond Synthon
• Authors of publication: Reddy, L. Sreenivas; Chandran, Sreekanth K.; George, Sumod; Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2675 - 2690
• a: 8.4835 ± 0.0013 Å
• b: 9.569 ± 0.0014 Å
• c: 11.8457 ± 0.0018 Å
• α: 105.069 ± 0.003°
• β: 103.506 ± 0.003°
• γ: 98.203 ± 0.003°
• Cell volume: 881.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1315
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No